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2019.06.18 40.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18410574019559097737 10411042 1 17977386028184124610 10595046 47 18342736317637953645 10693767 8 18129672885699003430 10835480 77 18334566946380806413 10912923 1 17989491801565905241 11049842 53 16125870049492366133 11135609 187 18339354271389507745 12107183 9 17694513550656023273 12236239 1 17918275333295556129 12597179 24 18187653560661210666 12616971 3 18200319814675625025 12730499 353 18335433390721749138 12788726 201 17346331362649530513 13009979 54 17629208104589209010 13140716 1 18409732893918054410 13167823 11 18201157655373601019 13533116 47 18342455929118943115 13631057 29 18055348300489930847 13911987 19 18190191271963627133 13955234 65 18410577262602038162 14528608 73 18342178899085672437 15250474 111 18201714038417381775 15537594 2 17988074612909219959 15842332 3 17915754093420275097 17138139 8 17699827799574937719 17844677 252 18338520721058093469 1813 80 17912094845724780350 18681886 176 17632857504136183566 19319366 153 18272080655868432718 19377110 9 18060419114666766683 1979834 28 18114188569985759533 20028762 73 18129372718313028767 20511986 3 17988349430375508365 20645477 70 18260822674907598551 21033648 29 17313385604692857069 21049683 118 17979326966864942864 21054139 6 18200021988267944535 21065198 48 18130509656817590841 22149856 69 18264226823880761355 2255824 54 18340211791237094722 23557571 272 16950843601069259381 23559900 14 18335704922791413850 23845131 108 18190739924133995442 23929065 36 17192898084143140168 24771293 8 18271804567872870914 25147074 1 18060424578187121641 312423 11 18201446813709207265 4015057 19 18335424539205557219 4098825 35 18336254654032944901 474 4 18338517542434154264 504579 68 18201441355217458405 5312544 6 18413107272990578279 57634706 280 17557405871821046080 6025842 7 18409726270276572151 6327066 14 17972600159032193276 67856867 119 18343016653714932841 9841814 1 18042403526478126738 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 473.1 13.49 4.1 1.23 21.59 2.57 0 -3.29 -2.86 -8.61 0.06 1.62 -0.48 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1018.827 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 39 34 24 28 33 29 36 20 35 22 2 21 38 25 23 27 3 5 7 14 8 9 12 4 16 10 32 19 11 15 26 18 37 31 13 6 30 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 0.41 12 0.31 13 0.51 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 3 -0.62 34 0.4 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.14 6 0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 4 donor 3 2 3 6 cation 3 2 4 10 cation 4 5 7 8 9 hydrophobe 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 2 3 6 10 11 12 rings 24 0 0 0 0 0 0 0 1 3